3-amino-2-sulfanyl-1-benzothiophen-6-ol

C8H7NOS2 — CID 131076485

IUPAC3-amino-2-sulfanyl-1-benzothiophen-6-ol
SMILESNc1c(S)sc2cc(O)ccc12
InChIInChI=1S/C8H7NOS2/c9-7-5-2-1-4(10)3-6(5)12-8(7)11/h1-3,10-11H,9H2
InChIKeyMQHMDNVVOGXWOM-UHFFFAOYSA-N
MW197.28 g/mol
LogP2.48
Rot. Bonds

About 3-amino-2-sulfanyl-1-benzothiophen-6-ol

3-amino-2-sulfanyl-1-benzothiophen-6-ol (PubChem CID 131076485) has the molecular formula C8H7NOS2 and a molecular weight of 197.28 g/mol. Its IUPAC name is 3-amino-2-sulfanyl-1-benzothiophen-6-ol.

Molecular Properties

Compound Name3-amino-2-sulfanyl-1-benzothiophen-6-ol
PubChem CID131076485
Molecular FormulaC8H7NOS2
Molecular Weight197.28 g/mol
Exact Mass197.00
IUPAC Name3-amino-2-sulfanyl-1-benzothiophen-6-ol
SMILESNc1c(S)sc2cc(O)ccc12
InChIInChI=1S/C8H7NOS2/c9-7-5-2-1-4(10)3-6(5)12-8(7)11/h1-3,10-11H,9H2
InChIKeyMQHMDNVVOGXWOM-UHFFFAOYSA-N
XLogP2.48
TPSA46.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.28
LogP ≤ 52.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

3-amino-2-ethyl-1-benzothiophen-6-ol
CID 131055002
6-hydroxy-3-sulfanyl-1-benzothiophene-2-carbaldehyde
CID 131196551
2-(hydroxymethyl)-1-benzothiophene-3,6-diol
CID 130803251
3-bromo-2-(difluoromethyl)-1-benzothiophen-6-ol
CID 131096713
2-(difluoromethyl)-3-iodo-1-benzothiophen-6-ol
CID 131096899
2,3-diethyl-1-benzothiophen-6-ol
CID 131191073
4-methyldibenzothiophene-3,7-diol
CID 170104064
7-hydroxy-1H-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione
CID 155806460
triphenylene-2,6,10-triol
CID 19043276
1-(6-hydroxy-2-methyl-1-benzothiophen-3-yl)-2-methylbut-2-en-1-one
CID 123375026
4-amino-5-sulfanyl-1-benzothiophen-6-ol
CID 130971922
2-amino-3-methyl-1,3-benzothiazol-3-ium-6-ol
CID 89336745

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-sulfanyl-1-benzothiophen-6-ol?
The IUPAC name of 3-amino-2-sulfanyl-1-benzothiophen-6-ol (CID 131076485) is 3-amino-2-sulfanyl-1-benzothiophen-6-ol.
What is the SMILES notation for 3-amino-2-sulfanyl-1-benzothiophen-6-ol?
The canonical SMILES for 3-amino-2-sulfanyl-1-benzothiophen-6-ol is Nc1c(S)sc2cc(O)ccc12.
What is the InChIKey of 3-amino-2-sulfanyl-1-benzothiophen-6-ol?
The InChIKey is MQHMDNVVOGXWOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NOS2/c9-7-5-2-1-4(10)3-6(5)12-8(7)11/h1-3,10-11H,9H2.
What are the key properties of 3-amino-2-sulfanyl-1-benzothiophen-6-ol?
3-amino-2-sulfanyl-1-benzothiophen-6-ol has a molecular weight of 197.28 g/mol, XLogP of 2.48, 0 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-sulfanyl-1-benzothiophen-6-ol is sourced from PubChem (CID 131076485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).